element(s): ['Ce', 'Si'] AFLOW prototype label: A3B2_tP10_127_ah_g Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.8772', '0.54948459', '0.60954378', '0.1776152'] Parameter values for parameter set 1: ['7.643', '0.52450608', '0.61370809', '0.18027753'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.1776152 0.6776152 0.5 ] [0.60954378 0.10954378 0. ]] spacegroup = 127 cell = [[7.8772, 0, 0], [0, 7.8772, 0], [0, 0, 4.3284]] ========================================= Step Time Energy fmax BFGS: 0 17:11:09 -192.687543 20.207019 BFGS: 1 17:11:09 -196.922979 15.448349 BFGS: 2 17:11:09 -199.658369 11.387071 BFGS: 3 17:11:09 -201.606552 7.648272 BFGS: 4 17:11:09 -202.773038 4.587167 BFGS: 5 17:11:09 -203.359602 2.259212 BFGS: 6 17:11:09 -203.533555 0.430577 BFGS: 7 17:11:09 -203.542121 0.590625 BFGS: 8 17:11:09 -203.559983 0.894972 BFGS: 9 17:11:09 -203.587413 1.075781 BFGS: 10 17:11:09 -203.616263 1.214430 BFGS: 11 17:11:09 -203.646049 1.316523 BFGS: 12 17:11:09 -203.676613 1.397787 BFGS: 13 17:11:09 -203.707680 1.468218 BFGS: 14 17:11:09 -203.739367 1.530659 BFGS: 15 17:11:09 -203.771032 1.749176 BFGS: 16 17:11:09 -203.802558 1.964754 BFGS: 17 17:11:09 -203.833684 2.176500 BFGS: 18 17:11:09 -203.864271 2.383287 BFGS: 19 17:11:09 -203.894432 2.583720 BFGS: 20 17:11:09 -203.924754 2.776021 BFGS: 21 17:11:09 -203.956600 2.957829 BFGS: 22 17:11:09 -203.992683 3.125914 BFGS: 23 17:11:09 -204.035961 3.278446 BFGS: 24 17:11:09 -204.092054 3.403533 BFGS: 25 17:11:09 -204.167223 3.496784 BFGS: 26 17:11:09 -204.268174 3.546616 BFGS: 27 17:11:09 -204.400390 3.533049 BFGS: 28 17:11:09 -204.583418 3.404979 BFGS: 29 17:11:09 -204.835875 3.094349 BFGS: 30 17:11:09 -205.215352 3.390833 BFGS: 31 17:11:09 -205.550918 3.725596 BFGS: 32 17:11:09 -205.720059 2.686727 BFGS: 33 17:11:09 -205.809432 1.375904 BFGS: 34 17:11:09 -205.841697 0.128314 BFGS: 35 17:11:09 -205.842126 0.015821 BFGS: 36 17:11:09 -205.842134 0.014443 BFGS: 37 17:11:09 -205.842137 0.000943 BFGS: 38 17:11:09 -205.842137 0.000044 BFGS: 39 17:11:09 -205.842137 0.000001 BFGS: 40 17:11:09 -205.842137 0.000000 Minimization converged after 40 steps. Maximum force component: 2.4655021014152387e-09 eV/Angstrom Maximum stress component: 1.0142744095052113e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0. ] [0.15589847 0.65589847 0.5 ] [0.84410153 0.34410153 0.5 ] [0.34410153 0.15589847 0.5 ] [0.65589847 0.84410153 0.5 ] [0.63728481 0.13728481 0. ] [0.36271519 0.86271519 0. ] [0.86271519 0.63728481 0. ] [0.13728481 0.36271519 0. ]] cellpar = Cell([[8.508218853252425, 3.17737215552816e-35, 1.0290081248593422e-31], [5.329835234274221e-35, 8.508218853252426, -3.044366191493464e-17], [5.520045792170708e-32, -1.7724757319836524e-17, 4.012491394316155]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.46550210e-09 -2.46550210e-09 8.82193015e-27] [ 2.46550210e-09 2.46550210e-09 -8.82193015e-27] [ 2.46550210e-09 -2.46550210e-09 8.82193015e-27] [-2.46550210e-09 2.46550210e-09 -8.82193015e-27] [-6.97324061e-10 -6.97324061e-10 2.49473267e-27] [ 6.97324061e-10 6.97324061e-10 -2.49512834e-27] [ 6.97324061e-10 -6.97324061e-10 2.49512834e-27] [-6.97324061e-10 6.97324061e-10 -2.49473267e-27]] stress = [-7.24740272e-11 -7.24740272e-11 -1.01427441e-10 2.73504516e-26 6.86698278e-43 -1.43748069e-58] energy per atom = -20.584213720850574 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.18027753 0.68027753 0.5 ] [0.61370809 0.11370809 0. ]] spacegroup = 127 cell = [[7.643, 0, 0], [0, 7.643, 0], [0, 0, 4.0088]] ========================================= Step Time Energy fmax BFGS: 0 17:11:12 -128.011414 77.918121 BFGS: 1 17:11:12 -141.676932 67.910363 BFGS: 2 17:11:12 -151.034876 59.976298 BFGS: 3 17:11:12 -162.067083 51.317235 BFGS: 4 17:11:12 -169.507592 44.687260 BFGS: 5 17:11:12 -176.241326 38.598254 BFGS: 6 17:11:12 -181.544707 33.746673 BFGS: 7 17:11:12 -185.995034 29.669967 BFGS: 8 17:11:13 -189.662154 26.072343 BFGS: 9 17:11:13 -192.725179 22.858558 BFGS: 10 17:11:13 -195.280213 19.984781 BFGS: 11 17:11:13 -197.417475 17.392343 BFGS: 12 17:11:13 -199.203020 15.053699 BFGS: 13 17:11:13 -200.689838 12.927559 BFGS: 14 17:11:13 -201.921909 10.999964 BFGS: 15 17:11:13 -202.933375 9.215857 BFGS: 16 17:11:13 -203.755922 7.579424 BFGS: 17 17:11:13 -204.411938 6.071760 BFGS: 18 17:11:13 -204.922518 4.681672 BFGS: 19 17:11:13 -205.305107 3.405798 BFGS: 20 17:11:13 -205.573321 2.218971 BFGS: 21 17:11:13 -205.739692 1.128294 BFGS: 22 17:11:13 -205.816216 0.601395 BFGS: 23 17:11:13 -205.826707 0.745527 BFGS: 24 17:11:13 -205.830406 0.678493 BFGS: 25 17:11:13 -205.839151 0.293921 BFGS: 26 17:11:13 -205.841447 0.110071 BFGS: 27 17:11:13 -205.842036 0.039302 BFGS: 28 17:11:13 -205.842115 0.016143 BFGS: 29 17:11:13 -205.842136 0.005025 BFGS: 30 17:11:13 -205.842137 0.000849 BFGS: 31 17:11:13 -205.842137 0.000396 BFGS: 32 17:11:13 -205.842137 0.000111 BFGS: 33 17:11:13 -205.842137 0.000001 BFGS: 34 17:11:13 -205.842137 0.000000 BFGS: 35 17:11:13 -205.842137 0.000000 Minimization converged after 35 steps. Maximum force component: 2.716785289172176e-10 eV/Angstrom Maximum stress component: 5.473848431070306e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.55898475e-01 6.55898475e-01 5.00000000e-01] [8.44101525e-01 3.44101525e-01 5.00000000e-01] [3.44101525e-01 1.55898475e-01 5.00000000e-01] [6.55898475e-01 8.44101525e-01 5.00000000e-01] [6.37284813e-01 1.37284813e-01 0.00000000e+00] [3.62715187e-01 8.62715187e-01 0.00000000e+00] [8.62715187e-01 6.37284813e-01 0.00000000e+00] [1.37284813e-01 3.62715187e-01 4.60784227e-33]] cellpar = Cell([[8.50821885326679, -1.2323448247700779e-34, -8.664534201736319e-32], [-9.751073763508965e-35, 8.508218853266788, -1.027533072837667e-16], [-4.588976003537107e-32, -5.5095921726973677e-17, 4.012491394379383]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.90230134e-11 -6.90230134e-11 8.33587268e-28] [ 6.90230134e-11 6.90230134e-11 -8.33587268e-28] [ 6.90230134e-11 -6.90230134e-11 8.33587268e-28] [-6.90230134e-11 6.90230134e-11 -8.33587268e-28] [-2.71678529e-10 -2.71678529e-10 3.28084934e-27] [ 2.71678529e-10 2.71678529e-10 -3.28065150e-27] [ 2.71678529e-10 -2.71678529e-10 3.28065150e-27] [-2.71678529e-10 2.71678529e-10 -3.28065150e-27]] stress = [ 1.19549018e-11 1.19549018e-11 5.47384843e-11 -3.87358322e-27 -2.50909836e-45 1.15717931e-61] energy per atom = -20.584213720850475 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0